Related papers: Novel Porous Aluminum Nitride Monolayer Structures…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…
Plasmonic structures are often fabricated by lithographic patterning of a thin metallic film. Properties of the thin film are intimately related to the quality of the resulting structures. Here we compare two kinds of thin gold films on…
Transition metal nitrides are a fascinating class of hard coating material that provide an excellent platform for investigating superconductivity and fundamental electron phonon interactions. In this work the structural morphological and…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
Polyaniline and graphene nanoplatelets (PANI-GNP) nanocomposites are synthesized by in situ oxidative polymerization of polyaniline using an oxidizing agent, ammonium peroxy disulphate (APS). The mass of GNP in the nanocomposites varied by…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…
Gallium nitride (GaN) as a wide-band gap material has been widely used in solid-state lighting. Thanks to its high nonlinearity and high refractive index contrast, GaN-on-insulator (GaNOI) is also a promising platform for nonlinear optical…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
The three dimensional carrier confinement in GaN nanodiscs embedded in GaN/AlGaN nanowires and its effect on their photoluminescence properties is analyzed for Al concentrations between x = 0.08 and 1. Structural analysis by high resolution…
Two-dimensional (2D) materials with nodal-loop band crossing have been attracting great research interest. However, it remains a challenge to find 2D nodal loops that are robust against spin-orbit coupling (SOC) and realized in magnetic…
Auger Electron Spectroscopy, Low Energy Electron Diffraction and Scanning Tunneling Microscopy have been used to study the atomic structure of a Zn monolayer deposited on Ag(111) and Ag(110) substrates at room temperature. On both faces,…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
Aluminum nitride (AlN) is an emerging material for integrated quantum photonics with its excellent linear and nonlinear optical properties. In particular, its second-order nonlinear susceptibility $\chi^{(2)}$ allows single-photon…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on…
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon…